Fluorine in PDB 6rsb: Structure Based Optimization of JAK1-Atp Binding Pocket Inhibitors in the Aminopyrazole Class

All present enzymatic activity of Structure Based Optimization of JAK1-Atp Binding Pocket Inhibitors in the Aminopyrazole Class:
2.7.10.2;

The structure of Structure Based Optimization of JAK1-Atp Binding Pocket Inhibitors in the Aminopyrazole Class, PDB code: 6rsb was solved by D.G.Brown, P.J.Lupardus, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	87.32 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	42.979, 89.112, 174.641, 90.00, 90.00, 90.00
R / Rfree (%)	30.9 / 35.4

The binding sites of Fluorine atom in the Structure Based Optimization of JAK1-Atp Binding Pocket Inhibitors in the Aminopyrazole Class (pdb code 6rsb). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure Based Optimization of JAK1-Atp Binding Pocket Inhibitors in the Aminopyrazole Class, PDB code: 6rsb:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure Based Optimization of JAK1-Atp Binding Pocket Inhibitors in the Aminopyrazole Class


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure Based Optimization of JAK1-Atp Binding Pocket Inhibitors in the Aminopyrazole Class within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:17.3 occ:1.00 F1 A:KGZ1201 0.0 17.3 1.0 C28 A:KGZ1201 1.4 13.4 1.0 C27 A:KGZ1201 2.4 14.0 1.0 C3 A:KGZ1201 2.4 12.4 1.0 N2 A:KGZ1201 2.8 10.4 1.0 C12 A:KGZ1201 2.8 12.3 1.0 N6 A:KGZ1201 2.8 13.6 1.0 N5 A:KGZ1201 3.1 10.0 1.0 CB A:LEU881 3.2 9.6 1.0 C13 A:KGZ1201 3.4 12.8 1.0 C A:LEU881 3.4 10.6 1.0 N A:GLY882 3.4 11.6 1.0 O A:LEU881 3.4 10.9 1.0 CB A:VAL889 3.5 6.0 1.0 CA A:GLY882 3.6 12.9 1.0 CG1 A:VAL889 3.6 6.0 1.0 C4 A:KGZ1201 3.6 9.6 1.0 C2 A:KGZ1201 3.7 12.6 1.0 CA A:LEU881 3.9 9.9 1.0 C7 A:KGZ1201 4.1 9.8 1.0 C14 A:KGZ1201 4.2 16.2 1.0 CG2 A:VAL889 4.3 6.0 1.0 O A:HOH1339 4.3 34.8 1.0 C5 A:KGZ1201 4.4 9.2 1.0 O A:VAL889 4.4 6.0 1.0 CG A:LEU881 4.5 9.7 1.0 CD1 A:LEU881 4.6 9.6 1.0 CA A:VAL889 4.6 6.1 1.0 O2 A:KGZ1201 4.7 10.2 1.0 O A:HOH1337 4.7 18.3 1.0 C A:GLY882 4.7 13.7 1.0 C A:VAL889 4.8 6.1 1.0 C1 A:KGZ1201 4.8 12.2 1.0 N A:LEU881 4.9 9.7 1.0

Fluorine binding site 2 out of 2 in the Structure Based Optimization of JAK1-Atp Binding Pocket Inhibitors in the Aminopyrazole Class


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure Based Optimization of JAK1-Atp Binding Pocket Inhibitors in the Aminopyrazole Class within 5.0Å range: probe atom residue distance (Å) B Occ B:F1201 b:17.6 occ:1.00 F1 B:KGZ1201 0.0 17.6 1.0 C28 B:KGZ1201 1.4 14.4 1.0 C27 B:KGZ1201 2.4 15.1 1.0 C3 B:KGZ1201 2.4 13.2 1.0 C12 B:KGZ1201 2.7 13.6 1.0 N6 B:KGZ1201 2.8 15.4 1.0 N2 B:KGZ1201 2.8 11.4 1.0 N5 B:KGZ1201 3.2 10.2 1.0 C13 B:KGZ1201 3.3 14.1 1.0 CB B:LEU881 3.4 10.8 1.0 N B:GLY882 3.4 13.4 1.0 CG1 B:VAL889 3.4 8.1 1.0 CB B:VAL889 3.4 8.0 1.0 C B:LEU881 3.5 11.9 1.0 C4 B:KGZ1201 3.7 9.8 1.0 CA B:GLY882 3.7 15.5 1.0 C2 B:KGZ1201 3.8 13.4 1.0 O B:LEU881 3.9 11.7 1.0 CA B:LEU881 4.1 11.2 1.0 C7 B:KGZ1201 4.1 10.1 1.0 C14 B:KGZ1201 4.1 19.1 1.0 CG2 B:VAL889 4.2 8.0 1.0 O B:VAL889 4.3 8.1 1.0 C5 B:KGZ1201 4.4 9.5 1.0 CA B:VAL889 4.6 8.4 1.0 C B:GLY882 4.6 17.5 1.0 CG B:LEU881 4.6 10.9 1.0 O2 B:KGZ1201 4.7 11.8 1.0 O B:HOH1392 4.7 15.0 1.0 CD1 B:LEU881 4.7 10.3 1.0 C B:VAL889 4.8 8.5 1.0 O B:GLY882 4.9 17.3 1.0 C1 B:KGZ1201 4.9 12.9 1.0 C15 B:KGZ1201 5.0 19.9 1.0 C16 B:KGZ1201 5.0 22.4 1.0

M.Zak, P.Gibbons, D.G.Brown. Structure Based Optimization of JAK1-Atp Binding Pocket Inhibitors in the Aminopyrazole Class To Be Published.